methyl 2-(4-chloro-3-fluorophenyl)-5-ethenyl-6-[methyl-(3-methyl-2-pyridinyl)amino]pyrimidine-4-carboxylate

C21H18ClFN4O2 — CID 67495960

IUPACmethyl 2-(4-chloro-3-fluorophenyl)-5-ethenyl-6-[methyl-(3-methyl-2-pyridinyl)amino]pyrimidine-4-carboxylate
SMILESC=Cc1c(C(=O)OC)nc(-c2ccc(Cl)c(F)c2)nc1N(C)c1ncccc1C
InChIInChI=1S/C21H18ClFN4O2/c1-5-14-17(21(28)29-4)25-18(13-8-9-15(22)16(23)11-13)26-20(14)27(3)19-12(2)7-6-10-24-19/h5-11H,1H2,2-4H3
InChIKeyBPQHUVBTIQQFCA-UHFFFAOYSA-N
MW412.85 g/mol
LogP4.84
Rot. Bonds5

About methyl 2-(4-chloro-3-fluorophenyl)-5-ethenyl-6-[methyl-(3-methyl-2-pyridinyl)amino]pyrimidine-4-carboxylate

methyl 2-(4-chloro-3-fluorophenyl)-5-ethenyl-6-[methyl-(3-methyl-2-pyridinyl)amino]pyrimidine-4-carboxylate (PubChem CID 67495960) has the molecular formula C21H18ClFN4O2 and a molecular weight of 412.85 g/mol. Its IUPAC name is methyl 2-(4-chloro-3-fluorophenyl)-5-ethenyl-6-[methyl-(3-methyl-2-pyridinyl)amino]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-chloro-3-fluorophenyl)-5-ethenyl-6-[methyl-(3-methyl-2-pyridinyl)amino]pyrimidine-4-carboxylate
PubChem CID67495960
Molecular FormulaC21H18ClFN4O2
Molecular Weight412.85 g/mol
Exact Mass412.11
IUPAC Namemethyl 2-(4-chloro-3-fluorophenyl)-5-ethenyl-6-[methyl-(3-methyl-2-pyridinyl)amino]pyrimidine-4-carboxylate
SMILESC=Cc1c(C(=O)OC)nc(-c2ccc(Cl)c(F)c2)nc1N(C)c1ncccc1C
InChIInChI=1S/C21H18ClFN4O2/c1-5-14-17(21(28)29-4)25-18(13-8-9-15(22)16(23)11-13)26-20(14)27(3)19-12(2)7-6-10-24-19/h5-11H,1H2,2-4H3
InChIKeyBPQHUVBTIQQFCA-UHFFFAOYSA-N
XLogP4.84
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.85
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chloro-3-fluorophenyl)-5-ethenyl-6-[methyl-(3-methyl-2-pyridinyl)amino]pyrimidine-4-carboxylate?
The IUPAC name of methyl 2-(4-chloro-3-fluorophenyl)-5-ethenyl-6-[methyl-(3-methyl-2-pyridinyl)amino]pyrimidine-4-carboxylate (CID 67495960) is methyl 2-(4-chloro-3-fluorophenyl)-5-ethenyl-6-[methyl-(3-methyl-2-pyridinyl)amino]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-(4-chloro-3-fluorophenyl)-5-ethenyl-6-[methyl-(3-methyl-2-pyridinyl)amino]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-(4-chloro-3-fluorophenyl)-5-ethenyl-6-[methyl-(3-methyl-2-pyridinyl)amino]pyrimidine-4-carboxylate is C=Cc1c(C(=O)OC)nc(-c2ccc(Cl)c(F)c2)nc1N(C)c1ncccc1C.
What is the InChIKey of methyl 2-(4-chloro-3-fluorophenyl)-5-ethenyl-6-[methyl-(3-methyl-2-pyridinyl)amino]pyrimidine-4-carboxylate?
The InChIKey is BPQHUVBTIQQFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O2/c1-5-14-17(21(28)29-4)25-18(13-8-9-15(22)16(23)11-13)26-20(14)27(3)19-12(2)7-6-10-24-19/h5-11H,1H2,2-4H3.
What are the key properties of methyl 2-(4-chloro-3-fluorophenyl)-5-ethenyl-6-[methyl-(3-methyl-2-pyridinyl)amino]pyrimidine-4-carboxylate?
methyl 2-(4-chloro-3-fluorophenyl)-5-ethenyl-6-[methyl-(3-methyl-2-pyridinyl)amino]pyrimidine-4-carboxylate has a molecular weight of 412.85 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chloro-3-fluorophenyl)-5-ethenyl-6-[methyl-(3-methyl-2-pyridinyl)amino]pyrimidine-4-carboxylate is sourced from PubChem (CID 67495960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).